# [molpro-user] SP calculations error

Wafaa Fawzy wafaa.fawzy at murraystate.edu
Fri Jul 17 20:38:53 BST 2009

```Dear MOLPRO Users,

in I have been having a problem with SP energy calculations with

CCSD(T) for specific values of coordinates of the O2m(superoxide radical)
-H2  open-shell complex.  Here is the input file that I use for calculating
the energy of the complex at various RCM values.  The Z-matrix is defined in
the Jacobi coordinates, where RX3=the distance between centers of masses of
the H2 and O2m monomers.  The other coordinates are those obtained from full
geometry optimization of the complex.   In order to generate  one-d radial
cut through the PES I need to vary RX3 from 1.9 -12 Ang.   When RX3 greater
than 2.3 Ang I get errors.   When I use Gaussian, I can scan the Jacobi
radial coordinate from 1.9 Ang.   It would be appreciated if anyone can
help.  Here is my input file and the errors that I get

***, O2m_H2 SP

Memory,90,m

print, basis, orbital

RX1=0.39036354 Ang

RX2=0.68220689 Ang

RX3= 2.30 Ang

AN1=105.11873358 deg

AN2=15.44582222 deg

geometry

Ang

X1

X2 X1 1.0

H3 X2 RX1 X1 90.0

H4 X2 RX1 X1 90.0 H3 180.0

X5 X2 RX3 H3 AN2 X1 180.0

O6 X5 RX2 X2 AN1 H3 180.0

X7 X5 1.0 O6 90.0 X1 180.0

O8 X5 RX2 X7 90.0 O6 180.0

end

basis=aug-cc-pvdz

gthresh,energy=1.d-9

{hf,maxit=200

wf,19,2,1,-1

occ,8,2

open,2.2}

uccsd(t)

E_dim= energy

---

ERRORS for specific RX3 values

RX3=2.22

gthresh,energy=1.d-6

calculation is completed without error

RX3=2.22

Gthresh,energy=1.d-9

?Error: RHF not converged. This error exit can be avoided using the
IGNORE_ERROR option on the ORBITAL directive

ERROR EXIT

CURRENT STACK:      MAIN

RX3=2.2

gthresh,energy=1.d-6

?Error: RHF not converged. This error exit can be avoided using the
IGNORE_ERROR option on the ORBITAL directive

ERROR EXIT

CURRENT STACK:      MAIN

RX3=2.3

Gthresh,energy=1.d-9

Calculation is completed without error

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